Molecular Details
DICL_CP_0320204
- 2-(2,6-diethylanilino)benzoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0320204
PubChem CID
Molecular Formula
C17H18NO2- Molecular Weight
268.336 g/mol
Synonyms/Alias
[BDBM525277; US11173137; Compound AK3-97C]
InChI Key
HKMQLHLBBWLYOZ-UHFFFAOYSA-M
InChI
InChI=1S/C17H19NO2/c1-3-12-8-7-9-13(4-2)16(12)18-15-11-6-5-10-14(15)17(19)20/h5-11,18H,3-4H2,1-2H3,(...
IUPAC Name
2-(2,6-diethylanilino)benzoate
CAS Number
51670-20-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
38 39 0 0 0 0 0 0 0 0999 V2000
0.5579 3.0840 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 2.3782 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 1.483...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated chloride channel CLC-2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 86000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−100 to 20 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
K210, K400, Q399, I118
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
5
logP
2.9185
Complexity
79.2532
TPSA (Ų)
52.16
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2